ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate

C20H18O5S — CID 23734294

IUPACethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)oc2ccc(OC(C)=O)cc12
InChIInChI=1S/C20H18O5S/c1-3-23-20(22)19-16-11-14(24-13(2)21)9-10-17(16)25-18(19)12-26-15-7-5-4-6-8-15/h4-11H,3,12H2,1-2H3
InChIKeyZYLTUGMFZNAJRV-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.83
Rot. Bonds6

About ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate

ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate (PubChem CID 23734294) has the molecular formula C20H18O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
PubChem CID23734294
Molecular FormulaC20H18O5S
Molecular Weight370.43 g/mol
Exact Mass370.09
IUPAC Nameethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccccc2)oc2ccc(OC(C)=O)cc12
InChIInChI=1S/C20H18O5S/c1-3-23-20(22)19-16-11-14(24-13(2)21)9-10-17(16)25-18(19)12-26-15-7-5-4-6-8-15/h4-11H,3,12H2,1-2H3
InChIKeyZYLTUGMFZNAJRV-UHFFFAOYSA-N
XLogP4.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxamide
CID 13415652
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
ethyl 2-phenyl-5-(2-sulfanylideneethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539661
ethyl 2-methoxy-3-methyl-6-(phenylsulfanylmethyl)benzoate
CID 129084123
ethyl 5-(cyclopropanecarbonyloxy)-2-phenyl-1-benzofuran-3-carboxylate
CID 7942364
ethyl 2-phenyl-5-(2-sulfanylethanethioyl)oxy-1-benzofuran-3-carboxylate
CID 87539662
ethyl 5-acetyloxy-2-[(4-nitrophenyl)sulfanylmethyl]-1H-indole-3-carboxylate
CID 125117611
ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate
CID 30105048
[2-[(dimethylazaniumyl)methyl]-3-ethoxycarbonyl-5-hydroxy-4-(phenylsulfanylmethyl)-1-benzofuran-6-yl]methyl-dimethylazanium
CID 1418812
ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 686798
ethyl 5-methoxy-2-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate chloride
CID 53313482
ethyl 2-[(carbamothioylamino)methyl]-5-methoxy-1-benzofuran-3-carboxylate;hydrobromide
CID 131882913

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate (CID 23734294) is ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(CSc2ccccc2)oc2ccc(OC(C)=O)cc12.
What is the InChIKey of ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate?
The InChIKey is ZYLTUGMFZNAJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5S/c1-3-23-20(22)19-16-11-14(24-13(2)21)9-10-17(16)25-18(19)12-26-15-7-5-4-6-8-15/h4-11H,3,12H2,1-2H3.
What are the key properties of ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate?
ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-2-(phenylsulfanylmethyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 23734294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).